4-Chloro-1-isothiocyanato-2-methylbenzene

C₈H₆ClNSCAS 23165-53-9183.65 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
Boiling point: 136 °C (at 13 Torr)
logP: 3.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

23165-53-9

SMILES

Cc1cc(Cl)ccc1N=C=S

InChIKey

XTYLRVPBHHRTMS-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzene, 4-chloro-1-isothiocyanato-2-methyl-
Isothiocyanic acid, 4-chloro-o-tolyl ester
4-Chloro-2-methylphenyl isothiocyanate
4-Chloro-o-tolyl isothiocyanate
2-Methyl-4-chlorophenyl isothiocyanate
3-Chloro-6-isothiocyanatotoluene

Work with 4-Chloro-1-isothiocyanato-2-methylbenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Isothiocyanato-2,4-dimethylbenzene39842-01-864 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-164 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-460 % similar 4-Fluoro-2-methylphenyl isothiocyanate52317-97-260 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-359 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-255 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar 2-Bromo-4-methylphenyl isothiocyanate19241-39-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 (4-Chlorophenylthio)acetonitrile18527-19-0 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 2-Chloro-6-methylphenyl isothiocyanate19241-34-0 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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